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All results from a given calculation for S2N2 (Disulfur dinitride)

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-904.547478
Energy at 298.15K-904.549237
HF Energy-903.809797
Nuclear repulsion energy203.449142
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 802 783        
2 Ag 592 579        
3 B1u 638 624        
4 B2u 705 688        
5 B3g 860 840        
6 B3u 434 424        

Unscaled Zero Point Vibrational Energy (zpe) 2015.7 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 1969.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4/aug-cc-pVDZ
ABC
0.39462 0.17967 0.12346

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.211
S2 0.000 0.000 -1.211
N3 0.000 1.235 0.000
N4 0.000 -1.235 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.42271.72991.7299
S22.42271.72991.7299
N31.72991.72992.4701
N41.72991.72992.4701

picture of Disulfur dinitride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 N3 S2 88.889 S1 N4 S2 88.889
N3 S1 N4 91.111 N3 S2 N4 91.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability